[difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid

C12H9F2O5P — CID 71419605

IUPAC[difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid
SMILESO=Cc1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1O
InChIInChI=1S/C12H9F2O5P/c13-12(14,20(17,18)19)9-3-4-10-7(5-9)1-2-8(6-15)11(10)16/h1-6,16H,(H2,17,18,19)
InChIKeyJIHZXJDVICVIDB-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.58
Rot. Bonds3

About [difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid

[difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid (PubChem CID 71419605) has the molecular formula C12H9F2O5P and a molecular weight of 302.17 g/mol. Its IUPAC name is [difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid
PubChem CID71419605
Molecular FormulaC12H9F2O5P
Molecular Weight302.17 g/mol
Exact Mass302.02
IUPAC Name[difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid
SMILESO=Cc1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1O
InChIInChI=1S/C12H9F2O5P/c13-12(14,20(17,18)19)9-3-4-10-7(5-9)1-2-8(6-15)11(10)16/h1-6,16H,(H2,17,18,19)
InChIKeyJIHZXJDVICVIDB-UHFFFAOYSA-N
XLogP2.58
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid?
The IUPAC name of [difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid (CID 71419605) is [difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid.
What is the SMILES notation for [difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid?
The canonical SMILES for [difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid is O=Cc1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1O.
What is the InChIKey of [difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid?
The InChIKey is JIHZXJDVICVIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2O5P/c13-12(14,20(17,18)19)9-3-4-10-7(5-9)1-2-8(6-15)11(10)16/h1-6,16H,(H2,17,18,19).
What are the key properties of [difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid?
[difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid has a molecular weight of 302.17 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-(6-formyl-5-hydroxynaphthalen-2-yl)methyl]phosphonic acid is sourced from PubChem (CID 71419605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).